4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid

C12H15N3O4 — CID 60914981

IUPAC4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCCc1cccnc1
InChIInChI=1S/C12H15N3O4/c16-10(3-4-11(17)18)15-12(19)14-7-5-9-2-1-6-13-8-9/h1-2,6,8H,3-5,7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyHYTGUEDKWMMUOD-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.31
Rot. Bonds6

About 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid

4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid (PubChem CID 60914981) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
PubChem CID60914981
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCCc1cccnc1
InChIInChI=1S/C12H15N3O4/c16-10(3-4-11(17)18)15-12(19)14-7-5-9-2-1-6-13-8-9/h1-2,6,8H,3-5,7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyHYTGUEDKWMMUOD-UHFFFAOYSA-N
XLogP0.31
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-5-(2-phenylethylcarbamoylamino)pentanoic acid
CID 28931773
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107855890
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685
2-[carboxymethyl(2-pyridin-3-ylethylcarbamoyl)amino]acetic acid
CID 63645112
4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43563711
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204035
2,2,3-trimethyl-3-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 65266580

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid (CID 60914981) is 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid is O=C(O)CCC(=O)NC(=O)NCCc1cccnc1.
What is the InChIKey of 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The InChIKey is HYTGUEDKWMMUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-10(3-4-11(17)18)15-12(19)14-7-5-9-2-1-6-13-8-9/h1-2,6,8H,3-5,7H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 60914981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).